1-(Methylsulfonyl)-4-(trifluoromethoxy)benzene

Base Information

• Chemical Name: 1-(Methylsulfonyl)-4-(trifluoromethoxy)benzene
• CAS No.: 87750-51-4
• Molecular Formula: C₈H₇F₃O₃S
• Molecular Weight: 240.203
• Hs Code.: 2909309090
• European Community (EC) Number: 671-828-3
• DSSTox Substance ID: DTXSID90380484
• Nikkaji Number: J3.473.840H
• Wikidata: Q82170718
• Mol file: 87750-51-4.mol

Synonyms:87750-51-4;1-(methylsulfonyl)-4-(trifluoromethoxy)benzene;4-(Trifluoromethoxy)phenyl methyl sulfone;1-methylsulfonyl-4-(trifluoromethoxy)benzene;methyl 4-(trifluoromethoxy)phenyl sulfone;1-methanesulfonyl-4-(trifluoromethoxy)benzene;SCHEMBL514383;DTXSID90380484;FNXVEILQGNGZNE-UHFFFAOYSA-N;MFCD00792426;AKOS015852452;FS-1159;Methyl(4-trifluoromethoxyphenyl) sulfone;4-(trifluoromethoxy)phenyl methyl sulphone;CS-0456708;FT-0628593;1-(Methanesulfonyl)-4-(trifluoromethoxy)benzene

Chemical Property of 1-(Methylsulfonyl)-4-(trifluoromethoxy)benzene

Chemical Property:

• Vapor Pressure: 0.00292mmHg at 25°C
• Melting Point: 64-65°C
• Boiling Point: 294°C at 760 mmHg
• Flash Point: 131.6°C
• PSA: 51.75000
• Density: 1.399g/cm³
• LogP: 3.06950
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 240.00679974
• Heavy Atom Count: 15
• Complexity: 296

Purity/Quality:

99% ^*data from raw suppliers

4-(Trifluoromethoxy)phenyl methyl sulfone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)OC(F)(F)F

Technology Process of 1-(Methylsulfonyl)-4-(trifluoromethoxy)benzene

There total 5 articles about 1-(Methylsulfonyl)-4-(trifluoromethoxy)benzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

methyl(4-(trifluoromethoxy)phenyl)sulfane (2546-45-4) → 1-(methylsulfonyl)-4-(trifluoromethoxy)benzene (87750-51-4)

Guidance literature:

With 1,1,1,3',3',3'-hexafluoro-propanol; water; lithium perchlorate; acetic acid; at 20 ℃; for 8h; chemoselective reaction; Electrochemical reaction;

DOI:10.1016/j.elecom.2019.106583

Reference yield: 70.0%

TBHP (62696-04-2) + 4-trifluoromethoxyphenylsulfonyl hydrazide (685542-10-3) → 1-(methylsulfonyl)-4-(trifluoromethoxy)benzene (87750-51-4)

Guidance literature:

With copper(II) bis(trifluoromethanesulfonate); In water; at 120 ℃; for 12h; Inert atmosphere; Green chemistry;

DOI:10.1039/c6gc03142k

Reference yield: 58.0%

1-bromo-4-(trifluoromethoxy)benzene (407-14-7) + methyl iodide (74-88-4) → 1-(methylsulfonyl)-4-(trifluoromethoxy)benzene (87750-51-4)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; potassium pyrosulfite; cucurbituril; In neat (no solvent); at 20 ℃; for 1h; Milling; Sealed tube;

DOI:10.1039/d1cc03224k

upstream raw materials:

TBHP

4-trifluoromethoxyphenylsulfonyl hydrazide

4-methanesulfonylphenylamine

trifluoromethyl 4-fluorobenzene-1-sulfonate

Refernces

• 1、 Yang, Shaoqiang,Chen, Miao,Tang, Pingping. "Visible-Light Photoredox-Catalyzed and Copper-Promoted Trifluoromethoxylation of Arenediazonium Tetrafluoroborates". supporting information. p. 7840 - 7844. Retrieved 2019/05/15.
• 2、 Liu, Shiwen,Chen, Bocheng,Yang, Yi,Yang, Yuhao,Chen, Qianjin,Zeng, Xiaojun,Xu, Bo. "Electrochemical oxidations of thioethers: Modulation of oxidation potential using a hydrogen bonding network". . . Retrieved 2019/11/28.